2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

C38H57FN2O10 — CID 11534987

About 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (PubChem CID 11534987) has the molecular formula C38H57FN2O10 and a molecular weight of 720.88 g/mol. Its IUPAC name is 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• PubChem CID: 11534987
• Molecular Formula: C38H57FN2O10
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.40
• IUPAC Name: 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)C(C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO
• InChI: InChI=1S/C38H57FN2O10/c1-8-32-28(20-43)17-22(2)9-14-30(40-48-21-26-10-12-29(39)13-11-26)23(3)18-27(15-16-42)37(24(4)31(44)19-33(45)50-32)51-38-36(47)34(41(6)7)35(46)25(5)49-38/h9-14,16-17,23-25,27-28,31-32,34-38,43-44,46-47H,8,15,18-21H2,1-7H3/b14-9+,22-17+,40-30-/t23-,24?,25+,27+,28?,31-,32-,34-,35+,36+,37-,38-/m1/s1
• InChIKey: YJTGKBMRNVEPJP-DNWDTPOXSA-N
• XLogP: 3.55
• TPSA: 167.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The IUPAC name of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde (CID 11534987) is 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is CC[C@H]1OC(=O)C[C@@H](O)C(C)[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)C(=N\OCc2ccc(F)cc2)/C=C/C(C)=C/C1CO.

What is the InChIKey of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

The InChIKey is YJTGKBMRNVEPJP-DNWDTPOXSA-N. The full InChI is InChI=1S/C38H57FN2O10/c1-8-32-28(20-43)17-22(2)9-14-30(40-48-21-26-10-12-29(39)13-11-26)23(3)18-27(15-16-42)37(24(4)31(44)19-33(45)50-32)51-38-36(47)34(41(6)7)35(46)25(5)49-38/h9-14,16-17,23-25,27-28,31-32,34-38,43-44,46-47H,8,15,18-21H2,1-7H3/b14-9+,22-17+,40-30-/t23-,24?,25+,27+,28?,31-,32-,34-,35+,36+,37-,38-/m1/s1.

What are the key properties of 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde?

2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde has a molecular weight of 720.88 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S,7R,9R,10E,11E,13E,16R)-6-[(2S,3S,4R,5R,6S)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-[(4-fluorophenyl)methoxyimino]-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde is sourced from PubChem (CID 11534987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).